#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j3s s ASP 2 N 0.00 -0.13 0.15 1.61 1.11 -1.26 -5.04 116.67 113.11 1j3s s ASP 2 Ca 0.00 0.13 -0.12 0.00 0.18 0.00 0.00 52.55 52.74 1j3s s ASP 2 Cb 0.00 0.34 0.01 0.00 1.07 0.00 0.00 42.92 44.34 1j3s s ASP 2 CO 0.00 -0.26 1.58 1.62 1.18 0.00 0.00 175.17 179.29 1j3s h VAL 3 N 4.41 1.27 -0.04 -1.27 3.04 -1.99 -2.19 116.25 119.47 1j3s h VAL 3 Ca -0.28 -1.16 0.01 0.00 -1.01 0.00 0.00 66.70 64.26 1j3s h VAL 3 Cb 1.19 1.04 -0.00 0.00 -2.01 0.00 0.00 31.29 31.50 1j3s h VAL 3 CO 0.39 0.40 0.06 -0.08 -1.01 0.00 0.00 177.57 177.33 1j3s h GLU 4 N 0.75 0.00 0.09 4.17 4.22 -1.96 0.55 114.58 122.38 1j3s h GLU 4 Ca 0.13 0.00 -0.00 0.00 0.08 0.00 0.00 59.36 59.57 1j3s h GLU 4 Cb 0.59 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1j3s h GLU 4 CO 0.04 0.00 -0.04 -0.22 -2.18 0.00 0.00 179.01 176.60 1j3s h LYS 5 N 0.00 -0.11 0.09 1.92 1.63 -1.81 -2.86 116.57 115.43 1j3s h LYS 5 Ca 0.02 0.01 -0.00 0.00 -0.85 0.00 0.00 60.65 59.82 1j3s h LYS 5 Cb 0.13 0.03 0.00 0.00 -0.60 0.00 0.00 32.23 31.79 1j3s h LYS 5 CO -0.00 0.42 -0.04 0.78 -3.45 0.00 0.00 179.45 177.16 1j3s h GLY 6 N -0.87 -0.13 -1.45 5.01 0.00 -1.25 -2.22 103.07 102.16 1j3s h GLY 6 Ca -0.01 0.05 0.49 0.00 0.00 0.00 0.00 47.33 47.85 1j3s h GLY 6 CO 0.02 -0.05 0.95 1.17 0.00 0.00 0.00 176.54 178.63 1j3s n LYS 7 N -2.73 -0.03 -0.03 4.80 4.81 0.14 0.12 118.16 125.24 1j3s n LYS 7 Ca -0.02 1.22 -0.16 0.00 -0.87 0.00 0.00 58.31 58.49 1j3s n LYS 7 Cb 0.05 -2.46 -0.09 0.00 0.02 0.00 0.00 35.03 32.55 1j3s n LYS 7 CO 0.00 0.00 0.00 -0.22 1.17 0.00 0.00 177.40 178.35 1j3s h LYS 8 N 0.00 0.46 0.19 1.64 1.63 -1.52 -2.43 116.57 116.54 1j3s h LYS 8 Ca 0.88 -0.38 -0.01 0.00 -0.85 0.00 0.00 60.65 60.29 1j3s h LYS 8 Cb 2.94 0.08 0.00 0.00 -0.60 0.00 0.00 32.23 34.65 1j3s h LYS 8 CO -0.40 1.01 -0.09 0.82 -3.45 0.00 0.00 179.45 177.34 1j3s h ILE 9 N 0.02 0.00 -0.98 2.00 5.03 0.15 -2.55 117.51 121.19 1j3s h ILE 9 Ca -0.03 -0.30 0.28 0.00 -0.12 0.00 0.00 64.86 64.69 1j3s h ILE 9 Cb 1.10 0.00 -0.14 0.00 -3.03 0.00 0.00 36.82 34.75 1j3s h ILE 9 CO 0.09 0.00 0.52 0.15 -0.68 0.00 0.00 178.15 178.23 1j3s h PHE 10 N -0.55 0.85 -0.79 1.37 3.04 -1.00 1.89 116.94 121.74 1j3s h PHE 10 Ca -0.03 0.04 -0.02 0.00 3.98 0.00 0.00 57.97 61.94 1j3s h PHE 10 Cb 0.19 -0.22 -0.04 0.00 2.56 0.00 0.00 35.95 38.45 1j3s h PHE 10 CO 0.04 -0.11 0.40 0.82 -2.02 0.00 0.00 178.31 177.45 1j3s h ILE 11 N 0.38 1.24 -0.37 1.41 1.08 -1.48 0.53 117.51 120.30 1j3s h ILE 11 Ca 0.67 -0.65 -0.00 0.00 -0.39 0.00 0.00 64.86 64.49 1j3s h ILE 11 Cb 1.44 0.22 -0.00 0.00 -3.07 0.00 0.00 36.82 35.40 1j3s h ILE 11 CO -0.57 0.28 0.00 1.15 -0.69 0.00 0.00 178.15 178.32 1j3s n MET 12 N -4.38 3.55 0.07 2.37 0.00 0.18 -3.95 117.12 114.96 1j3s n MET 12 Ca 0.07 -2.96 0.00 0.00 0.00 0.00 0.00 57.70 54.82 1j3s n MET 12 Cb 0.12 -1.99 0.00 0.00 0.00 0.00 0.00 33.22 31.35 1j3s n MET 12 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 175.97 177.14 1j3s n LYS 13 N -0.16 0.00 -0.06 3.17 3.00 0.59 -4.89 118.16 119.81 1j3s n LYS 13 Ca 0.24 0.00 0.04 0.00 -0.00 0.00 0.00 58.31 58.59 1j3s n LYS 13 Cb 1.00 -0.28 0.07 0.00 0.00 0.00 0.00 35.03 35.82 1j3s n LYS 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1j3s n SER 15 N 0.34 3.27 -0.06 0.00 2.88 0.17 -2.11 113.62 118.11 1j3s n SER 15 Ca 0.07 -2.63 -0.07 0.00 -1.33 0.00 0.00 58.87 54.91 1j3s n SER 15 Cb 0.29 -0.63 -0.02 0.00 -0.75 0.00 0.00 64.21 63.10 1j3s n SER 15 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 1j3s n GLN 16 N -0.09 0.39 0.07 -1.46 0.00 -1.26 -4.57 117.38 110.46 1j3s n GLN 16 Ca 0.22 0.16 -0.08 0.00 -0.00 0.00 0.00 57.00 57.30 1j3s n GLN 16 Cb 0.92 -1.18 -0.12 0.00 0.00 0.00 0.00 30.24 29.86 1j3s n GLN 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1j3s s HIS 18 N -2.70 2.23 -0.37 0.00 3.76 -0.90 0.17 115.29 117.48 1j3s s HIS 18 Ca 0.00 -0.56 0.05 0.00 -0.15 0.00 0.00 55.06 54.40 1j3s s HIS 18 Cb 0.09 -2.24 0.19 0.00 1.11 0.00 0.00 32.58 31.73 1j3s s HIS 18 CO 0.83 -0.61 0.67 0.95 -0.85 0.00 0.00 174.74 175.73 1j3s s THR 19 N -2.51 -0.91 -0.12 1.30 -4.23 -1.26 -4.31 115.64 103.60 1j3s s THR 19 Ca 0.54 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 61.05 1j3s s THR 19 Cb -0.07 -0.25 0.12 0.00 1.34 0.00 0.00 72.50 73.64 1j3s s THR 19 CO 0.33 0.00 1.60 1.33 -0.54 0.00 0.00 174.62 177.34 1j3s n VAL 20 N 4.62 1.89 -1.42 2.29 0.24 -1.26 -3.74 118.33 120.96 1j3s n VAL 20 Ca 0.09 -0.70 -0.01 0.00 -2.04 0.00 0.00 64.34 61.68 1j3s n VAL 20 Cb 0.57 -1.16 -0.01 0.00 -1.47 0.00 0.00 33.84 31.77 1j3s n VAL 20 CO 0.00 0.00 0.00 -1.84 -2.14 0.00 0.00 176.83 172.85 1j3s n GLU 21 N 0.58 0.00 -1.30 7.34 0.28 -1.26 -4.91 120.64 121.37 1j3s n GLU 21 Ca 0.13 -0.11 -0.29 0.00 -0.16 0.00 0.00 57.16 56.72 1j3s n GLU 21 Cb 0.64 0.27 0.12 0.00 1.43 0.00 0.00 31.44 33.90 1j3s n GLU 21 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 177.13 178.14 1j3s n LYS 22 N 0.00 2.53 0.00 3.44 3.00 -1.25 -4.85 118.16 121.03 1j3s n LYS 22 Ca -0.03 -3.21 0.00 0.00 -0.00 0.00 0.00 58.31 55.06 1j3s n LYS 22 Cb 0.23 -2.23 0.00 0.00 0.00 0.00 0.00 35.03 33.03 1j3s n LYS 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1j3s n GLY 23 N -1.01 2.51 0.00 3.14 0.00 -1.26 -3.82 105.19 104.75 1j3s n GLY 23 Ca 0.60 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 46.34 1j3s n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j3s n GLY 24 N 0.00 0.13 3.74 -0.02 0.00 -1.26 -5.12 105.19 102.66 1j3s n GLY 24 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1j3s n GLY 24 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1j3s s LYS 25 N 0.00 4.76 -0.32 1.61 2.47 -1.25 -4.75 119.74 122.26 1j3s s LYS 25 Ca 0.00 1.53 0.04 0.00 -1.56 0.00 0.00 55.97 55.98 1j3s s LYS 25 Cb 0.00 -3.30 0.09 0.00 -1.46 0.00 0.00 37.83 33.16 1j3s s LYS 25 CO 0.00 0.35 0.01 -3.38 0.16 0.00 0.00 175.35 172.49 1j3s s HIS 26 N -0.72 3.64 0.00 4.03 -3.43 -1.26 -4.70 115.29 112.84 1j3s s HIS 26 Ca 0.44 -2.83 0.00 0.00 -0.80 0.00 0.00 55.06 51.87 1j3s s HIS 26 Cb -0.26 -2.67 0.00 0.00 -1.43 0.00 0.00 32.58 28.22 1j3s s HIS 26 CO 0.33 -0.93 0.13 1.17 -2.00 0.00 0.00 174.74 173.43 1j3s n LYS 27 N 4.30 0.00 0.00 -0.38 3.00 -1.26 -4.88 118.16 118.93 1j3s n LYS 27 Ca -0.01 0.27 0.00 0.00 -0.00 0.00 0.00 58.31 58.58 1j3s n LYS 27 Cb 0.42 -0.85 0.00 0.00 0.00 0.00 0.00 35.03 34.60 1j3s n LYS 27 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 1j3s n THR 28 N -1.31 0.00 -1.49 3.15 -1.04 -1.25 -4.92 114.28 107.42 1j3s n THR 28 Ca 0.00 0.00 -0.38 0.00 -2.04 0.00 0.00 64.05 61.63 1j3s n THR 28 Cb 0.00 -0.01 0.05 0.00 -1.82 0.00 0.00 70.33 68.55 1j3s n THR 28 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1j3s n GLY 29 N 3.96 -1.07 3.77 3.41 0.00 0.45 -4.92 105.19 110.79 1j3s n GLY 29 Ca 0.00 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.50 1j3s n GLY 29 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1j3s s PRO 30 N -2.47 2.62 -0.47 1.61 0.04 -1.26 -4.44 135.00 130.63 1j3s s PRO 30 Ca 0.71 1.31 -0.27 0.00 0.04 0.00 0.00 61.00 62.80 1j3s s PRO 30 Cb -0.42 -1.93 -0.05 0.00 0.04 0.00 0.00 34.50 32.14 1j3s s PRO 30 CO 0.52 -1.38 2.20 1.21 0.04 0.00 0.00 177.00 179.59 1j3s s ASN 31 N -2.85 4.89 -1.38 6.66 3.84 -1.26 -4.43 114.94 120.41 1j3s s ASN 31 Ca 0.65 1.01 -0.15 0.00 0.21 0.00 0.00 52.86 54.58 1j3s s ASN 31 Cb -0.19 -2.51 0.02 0.00 -0.55 0.00 0.00 41.25 38.02 1j3s s ASN 31 CO 0.46 -2.55 2.15 0.18 -2.79 0.00 0.00 177.10 174.56 1j3s n LEU 32 N 14.13 6.38 -0.10 3.21 4.32 -1.26 -4.53 117.00 139.15 1j3s n LEU 32 Ca 0.31 -4.00 -0.13 0.00 -0.02 0.00 0.00 56.01 52.16 1j3s n LEU 32 Cb 0.52 -1.62 -0.04 0.00 -1.62 0.00 0.00 43.42 40.66 1j3s n LEU 32 CO 0.70 0.85 -0.84 1.57 -1.22 0.00 0.00 177.39 178.45 1j3s n HIS 33 N 6.55 0.00 -1.14 -1.77 -0.00 -1.26 -4.52 115.22 113.08 1j3s n HIS 33 Ca 0.51 0.00 0.04 0.00 0.46 0.00 0.00 57.72 58.73 1j3s n HIS 33 Cb 0.40 -0.60 0.24 0.00 -0.12 0.00 0.00 29.99 29.91 1j3s n HIS 33 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1j3s n GLY 34 N 1.46 4.31 0.45 1.57 0.00 -1.26 -4.50 105.19 107.22 1j3s n GLY 34 Ca -0.23 -1.10 0.33 0.00 0.00 0.00 0.00 46.02 45.02 1j3s n GLY 34 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1j3s h LEU 35 N 1.53 0.30 -9.93 0.99 6.46 -1.84 -3.36 115.31 109.46 1j3s h LEU 35 Ca 0.09 0.12 -0.53 0.00 -0.12 0.00 0.00 57.88 57.44 1j3s h LEU 35 Cb 1.56 0.09 0.08 0.00 -0.73 0.00 0.00 40.66 41.66 1j3s h LEU 35 CO 0.30 -0.10 0.62 -0.36 -0.62 0.00 0.00 178.44 178.28 1j3s s PHE 36 N -5.35 2.85 -0.85 1.25 0.40 -1.26 -1.86 117.98 113.16 1j3s s PHE 36 Ca -0.08 1.40 0.00 0.00 -0.60 0.00 0.00 56.93 57.65 1j3s s PHE 36 Cb 0.28 -3.68 0.00 0.00 0.51 0.00 0.00 43.02 40.13 1j3s s PHE 36 CO 0.81 -2.07 0.00 0.41 0.70 0.00 0.00 175.22 175.07 1j3s n GLY 37 N 0.68 0.88 2.97 4.36 0.00 -0.95 -4.96 105.19 108.17 1j3s n GLY 37 Ca 0.03 -0.16 -0.14 0.00 0.00 0.00 0.00 46.02 45.74 1j3s n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1j3s s ARG 38 N -2.42 0.38 0.15 1.61 3.00 -0.78 -4.97 118.95 115.93 1j3s s ARG 38 Ca 0.00 -0.31 -0.02 0.00 -1.00 0.00 0.00 55.73 54.40 1j3s s ARG 38 Cb 0.00 -0.30 0.03 0.00 0.00 0.00 0.00 34.95 34.68 1j3s s ARG 38 CO 0.00 0.07 0.20 0.36 0.00 0.00 0.00 175.30 175.94 1j3s n LYS 39 N 2.56 -0.09 -1.99 5.12 2.85 -1.26 -2.74 118.16 122.61 1j3s n LYS 39 Ca -0.16 -0.34 -0.16 0.00 -1.05 0.00 0.00 58.31 56.61 1j3s n LYS 39 Cb 0.57 -0.20 0.08 0.00 -0.65 0.00 0.00 35.03 34.84 1j3s n LYS 39 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 177.40 179.76 1j3s n THR 40 N -2.18 0.00 -2.74 0.58 -1.04 -1.26 -4.85 114.28 102.79 1j3s n THR 40 Ca 0.03 -1.11 -0.03 0.00 -2.04 0.00 0.00 64.05 60.90 1j3s n THR 40 Cb 0.09 -1.02 -0.02 0.00 -1.82 0.00 0.00 70.33 67.56 1j3s n THR 40 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1j3s n GLY 41 N -0.29 -3.01 0.58 3.41 0.00 -1.26 -4.65 105.19 99.97 1j3s n GLY 41 Ca 0.11 0.92 0.00 0.00 0.00 0.00 0.00 46.02 47.05 1j3s n GLY 41 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1j3s n GLN 42 N 2.07 0.00 -1.45 1.61 -0.06 -1.26 -4.99 117.38 113.30 1j3s n GLN 42 Ca -0.21 0.00 -0.51 0.00 -2.00 0.00 0.00 57.00 54.27 1j3s n GLN 42 Cb 0.33 0.00 -0.05 0.00 -4.06 0.00 0.00 30.24 26.46 1j3s n GLN 42 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1j3s n ALA 43 N -1.44 -2.91 -1.79 1.69 0.00 -1.26 -4.89 120.51 109.91 1j3s n ALA 43 Ca 0.00 0.49 -0.33 0.00 0.00 0.00 0.00 53.44 53.60 1j3s n ALA 43 Cb 0.00 -1.70 -0.03 0.00 0.00 0.00 0.00 19.45 17.72 1j3s n ALA 43 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1j3s s PRO 44 N -0.66 3.86 0.00 0.00 0.04 -1.26 -3.83 135.00 133.14 1j3s s PRO 44 Ca 0.73 1.15 0.00 0.00 0.04 0.00 0.00 61.00 62.92 1j3s s PRO 44 Cb -1.02 -2.12 0.00 0.00 0.04 0.00 0.00 34.50 31.40 1j3s s PRO 44 CO 0.56 -0.36 0.00 0.41 0.04 0.00 0.00 177.00 177.65 1j3s n GLY 45 N -0.89 1.88 2.99 0.56 0.00 -1.26 -4.75 105.19 103.72 1j3s n GLY 45 Ca 0.08 -0.21 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 1j3s n GLY 45 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1j3s n TYR 46 N 0.00 2.26 -1.94 1.61 9.36 -1.25 -4.97 117.16 122.23 1j3s n TYR 46 Ca 0.00 -2.57 -0.35 0.00 3.32 0.00 0.00 57.90 58.30 1j3s n TYR 46 Cb 0.00 -1.29 -0.04 0.00 -0.63 0.00 0.00 39.34 37.38 1j3s n TYR 46 CO 0.00 0.00 0.00 -1.54 0.22 0.00 0.00 176.86 175.54 1j3s s SER 47 N -1.65 5.04 0.96 2.98 1.04 -1.26 -4.67 113.70 116.14 1j3s s SER 47 Ca 0.32 0.26 -0.10 0.00 0.48 0.00 0.00 55.95 56.91 1j3s s SER 47 Cb 0.05 -2.53 0.15 0.00 0.10 0.00 0.00 66.02 63.79 1j3s s SER 47 CO 0.10 -2.60 0.34 -1.22 0.98 0.00 0.00 173.24 170.84 1j3s n TYR 48 N 13.77 -2.30 -1.61 5.02 4.01 -1.26 -4.55 117.16 130.24 1j3s n TYR 48 Ca 0.28 -0.20 -0.14 0.00 -0.16 0.00 0.00 57.90 57.68 1j3s n TYR 48 Cb 0.51 -0.75 -0.08 0.00 -0.31 0.00 0.00 39.34 38.72 1j3s n TYR 48 CO 0.00 0.00 0.00 -0.08 -0.46 0.00 0.00 176.86 176.32 1j3s s THR 49 N -1.48 3.04 0.43 -0.72 -1.32 -1.26 -4.71 115.64 109.63 1j3s s THR 49 Ca 0.26 -0.04 0.36 0.00 -1.21 0.00 0.00 61.69 61.06 1j3s s THR 49 Cb -0.05 -3.28 0.54 0.00 -1.51 0.00 0.00 72.50 68.20 1j3s s THR 49 CO 0.22 -0.09 1.32 0.00 -2.21 0.00 0.00 174.62 173.87 1j3s n ALA 50 N 18.62 1.41 -0.12 11.08 0.00 -1.26 -0.31 120.51 149.93 1j3s n ALA 50 Ca 0.45 0.64 -0.09 0.00 0.00 0.00 0.00 53.44 54.44 1j3s n ALA 50 Cb 0.44 -0.94 -0.07 0.00 0.00 0.00 0.00 19.45 18.88 1j3s n ALA 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1j3s h ALA 51 N 1.07 -0.61 -0.76 0.00 0.00 -1.93 0.20 119.26 117.23 1j3s h ALA 51 Ca 0.78 0.01 0.13 0.00 0.00 0.00 0.00 54.91 55.83 1j3s h ALA 51 Cb 2.86 1.04 -0.14 0.00 0.00 0.00 0.00 17.79 21.55 1j3s h ALA 51 CO -0.18 -0.81 -0.31 -0.97 0.00 0.00 0.00 179.25 176.98 1j3s h ASN 52 N -0.24 -1.12 -0.88 0.00 -0.00 -1.04 0.60 115.58 112.89 1j3s h ASN 52 Ca 0.06 0.25 0.18 0.00 -0.00 0.00 0.00 56.30 56.79 1j3s h ASN 52 Cb 0.40 0.60 -0.11 0.00 -0.00 0.00 0.00 38.32 39.22 1j3s h ASN 52 CO -0.45 -0.29 0.44 0.50 -0.00 0.00 0.00 177.43 177.63 1j3s h LYS 53 N -0.08 0.54 -0.61 6.67 3.64 -1.11 0.31 116.57 125.93 1j3s h LYS 53 Ca 0.30 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.63 1j3s h LYS 53 Cb 0.57 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 32.25 1j3s h LYS 53 CO -0.80 0.36 0.28 -0.97 -2.27 0.00 0.00 179.45 176.05 1j3s h ASN 54 N 0.55 0.80 -0.12 4.20 -1.24 0.16 -1.21 115.58 118.73 1j3s h ASN 54 Ca 0.51 -0.14 0.03 0.00 0.71 0.00 0.00 56.30 57.42 1j3s h ASN 54 Cb 0.83 -0.21 -0.00 0.00 0.73 0.00 0.00 38.32 39.67 1j3s h ASN 54 CO -0.43 0.72 0.54 0.50 -1.29 0.00 0.00 177.43 177.47 1j3s h LYS 55 N 0.83 0.00 -4.44 6.67 1.63 0.09 -3.44 116.57 117.92 1j3s h LYS 55 Ca 0.21 0.00 -0.24 0.00 -0.85 0.00 0.00 60.65 59.76 1j3s h LYS 55 Cb 0.14 0.00 0.11 0.00 -0.60 0.00 0.00 32.23 31.88 1j3s h LYS 55 CO -0.02 0.00 -0.51 0.41 -3.45 0.00 0.00 179.45 175.88 1j3s n GLY 56 N -1.35 -0.10 3.54 5.01 0.00 -0.46 -4.99 105.19 106.85 1j3s n GLY 56 Ca 0.01 -0.07 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 1j3s n GLY 56 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1j3s s ILE 57 N -3.24 4.68 -0.64 -0.61 -1.16 -1.26 -5.04 121.20 113.92 1j3s s ILE 57 Ca 0.14 -0.06 -0.23 0.00 -0.51 0.00 0.00 60.65 60.00 1j3s s ILE 57 Cb -0.06 -3.17 0.06 0.00 0.61 0.00 0.00 42.46 39.90 1j3s s ILE 57 CO 0.50 0.36 0.96 -0.51 -2.81 0.00 0.00 174.94 173.44 1j3s s ILE 58 N 1.26 4.32 -0.50 2.00 1.10 -1.26 -4.36 121.20 123.76 1j3s s ILE 58 Ca 0.05 -0.25 -0.46 0.00 -0.51 0.00 0.00 60.65 59.48 1j3s s ILE 58 Cb -0.14 -4.67 -0.20 0.00 0.15 0.00 0.00 42.46 37.60 1j3s s ILE 58 CO 0.04 -1.41 1.78 0.79 -2.11 0.00 0.00 174.94 174.03 1j3s n TRP 59 N 7.70 1.57 -2.00 3.50 5.03 -1.11 -4.70 117.44 127.43 1j3s n TRP 59 Ca -0.03 1.01 0.00 0.00 3.03 0.00 0.00 57.50 61.51 1j3s n TRP 59 Cb 0.46 -2.26 0.00 0.00 -1.03 0.00 0.00 31.31 28.48 1j3s n TRP 59 CO 0.00 0.00 0.00 0.41 -0.03 0.00 0.00 177.69 178.07 1j3s n GLY 60 N 5.14 4.48 0.00 6.99 0.00 -1.26 -2.25 105.19 118.29 1j3s n GLY 60 Ca 0.39 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.42 1j3s n GLY 60 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1j3s n GLU 61 N 0.00 0.00 -0.02 1.61 1.02 -1.26 -2.37 120.64 119.62 1j3s n GLU 61 Ca 0.00 0.28 0.00 0.00 -0.02 0.00 0.00 57.16 57.42 1j3s n GLU 61 Cb 0.00 -0.83 0.30 0.00 -0.02 0.00 0.00 31.44 30.89 1j3s n GLU 61 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 1j3s h ASP 62 N 0.00 0.52 0.49 1.62 3.58 -1.97 0.48 116.42 121.14 1j3s h ASP 62 Ca 0.00 -0.09 -0.02 0.00 0.42 0.00 0.00 57.03 57.34 1j3s h ASP 62 Cb 0.00 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 40.92 1j3s h ASP 62 CO 0.00 0.56 -0.23 0.71 -2.88 0.00 0.00 179.24 177.40 1j3s h THR 63 N 0.55 0.46 0.00 2.25 1.35 -1.88 -2.44 112.91 113.20 1j3s h THR 63 Ca 0.12 -0.34 -0.01 0.00 -0.55 0.00 0.00 66.41 65.64 1j3s h THR 63 Cb 0.28 0.59 -0.00 0.00 -1.73 0.00 0.00 68.15 67.29 1j3s h THR 63 CO 0.00 0.05 -0.05 0.25 -0.25 0.00 0.00 175.52 175.53 1j3s h LEU 64 N -0.88 0.00 -1.09 3.87 6.46 -1.36 -1.58 115.31 120.73 1j3s h LEU 64 Ca -0.07 0.00 -0.09 0.00 -0.12 0.00 0.00 57.88 57.61 1j3s h LEU 64 Cb 0.59 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.50 1j3s h LEU 64 CO 0.11 0.05 -0.29 -0.03 -0.62 0.00 0.00 178.44 177.66 1j3s h MET 65 N 0.00 0.28 0.09 1.25 4.05 -0.45 -1.48 114.93 118.67 1j3s h MET 65 Ca -0.00 -0.10 -0.00 0.00 -0.28 0.00 0.00 59.70 59.31 1j3s h MET 65 Cb 0.28 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.07 1j3s h MET 65 CO 0.01 0.55 -0.04 1.49 0.23 0.00 0.00 176.91 179.14 1j3s h GLU 66 N 0.25 -0.11 -0.85 0.39 4.22 -0.85 -0.37 114.58 117.26 1j3s h GLU 66 Ca 0.04 0.01 0.12 0.00 0.08 0.00 0.00 59.36 59.61 1j3s h GLU 66 Cb 0.64 0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.86 1j3s h GLU 66 CO 0.05 0.37 0.55 -0.92 -2.18 0.00 0.00 179.01 176.88 1j3s h TYR 67 N -0.92 0.80 0.00 0.92 3.20 -1.53 0.11 116.97 119.55 1j3s h TYR 67 Ca -0.01 0.02 -0.15 0.00 3.14 0.00 0.00 58.73 61.73 1j3s h TYR 67 Cb 0.54 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 38.53 1j3s h TYR 67 CO 0.12 0.33 -0.69 1.25 -1.64 0.00 0.00 178.16 177.52 1j3s h LEU 68 N 0.71 0.00 -2.30 2.82 5.85 -1.31 -1.50 115.31 119.57 1j3s h LEU 68 Ca 0.41 0.00 0.01 0.00 0.84 0.00 0.00 57.88 59.14 1j3s h LEU 68 Cb 0.60 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.63 1j3s h LEU 68 CO -0.17 0.69 0.04 -0.08 -0.34 0.00 0.00 178.44 178.58 1j3s h GLU 69 N 0.00 0.00 -0.19 1.25 4.22 0.10 -3.27 114.58 116.70 1j3s h GLU 69 Ca -0.01 0.00 0.24 0.00 0.08 0.00 0.00 59.36 59.67 1j3s h GLU 69 Cb 1.42 0.00 -0.19 0.00 0.50 0.00 0.00 28.75 30.48 1j3s h GLU 69 CO 0.09 0.00 0.06 1.21 -2.18 0.00 0.00 179.01 178.19 1j3s s ASN 70 N -6.34 -0.30 0.31 1.04 3.04 -1.00 -4.15 114.94 107.55 1j3s s ASN 70 Ca -0.05 0.06 0.15 0.00 0.04 0.00 0.00 52.86 53.06 1j3s s ASN 70 Cb 0.16 1.20 0.40 0.00 -1.54 0.00 0.00 41.25 41.47 1j3s s ASN 70 CO 0.58 -0.05 1.60 1.55 -3.04 0.00 0.00 177.10 177.74 1j3s h PRO 71 N 7.34 0.00 0.00 0.43 0.13 -1.49 -1.08 132.00 137.34 1j3s h PRO 71 Ca -0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.03 1j3s h PRO 71 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1j3s h PRO 71 CO -0.13 0.52 0.00 -0.22 -0.23 0.00 0.00 178.00 177.94 1j3s h LYS 72 N 0.00 0.00 0.00 0.86 3.64 -1.86 -2.23 116.57 116.97 1j3s h LYS 72 Ca -0.01 0.00 -0.35 0.00 -1.27 0.00 0.00 60.65 59.03 1j3s h LYS 72 Cb 1.13 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.88 1j3s h LYS 72 CO 0.07 0.00 -2.21 0.36 -2.27 0.00 0.00 179.45 175.39 1j3s n LYS 73 N -2.99 0.67 0.00 1.90 -0.00 -1.10 -4.62 118.16 112.03 1j3s n LYS 73 Ca 0.04 0.07 0.00 0.00 -0.00 0.00 0.00 58.31 58.41 1j3s n LYS 73 Cb 0.48 -1.59 0.00 0.00 -0.00 0.00 0.00 35.03 33.92 1j3s n LYS 73 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.40 178.38 1j3s n TYR 74 N -2.82 0.00 -2.92 5.58 9.36 -0.43 -4.73 117.16 121.20 1j3s n TYR 74 Ca -0.29 0.00 -0.42 0.00 3.32 0.00 0.00 57.90 60.52 1j3s n TYR 74 Cb 1.13 -0.45 -0.05 0.00 -0.63 0.00 0.00 39.34 39.34 1j3s n TYR 74 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1j3s s ILE 75 N -0.94 4.83 -1.15 2.97 -1.09 -0.84 -4.95 121.20 120.03 1j3s s ILE 75 Ca 0.00 1.44 -0.22 0.00 -2.23 0.00 0.00 60.65 59.64 1j3s s ILE 75 Cb 0.00 -4.12 -0.03 0.00 -1.58 0.00 0.00 42.46 36.73 1j3s s ILE 75 CO 0.00 -0.12 1.84 -2.16 -1.23 0.00 0.00 174.94 173.27 1j3s s PRO 76 N 2.87 2.97 0.00 2.79 0.04 -1.26 -2.70 135.00 139.71 1j3s s PRO 76 Ca 0.34 -1.21 0.00 0.00 0.04 0.00 0.00 61.00 60.16 1j3s s PRO 76 Cb -0.15 -5.30 0.00 0.00 0.04 0.00 0.00 34.50 29.10 1j3s s PRO 76 CO 0.09 -3.29 0.00 0.41 0.04 0.00 0.00 177.00 174.25 1j3s n GLY 77 N 5.99 1.87 3.13 0.56 0.00 -1.26 -4.97 105.19 110.52 1j3s n GLY 77 Ca 0.44 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 46.11 1j3s n GLY 77 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1j3s n THR 78 N -0.48 0.00 1.23 2.61 5.66 -1.10 -4.83 114.28 117.37 1j3s n THR 78 Ca 0.00 -0.39 0.13 0.00 -3.05 0.00 0.00 64.05 60.74 1j3s n THR 78 Cb 0.00 -0.20 0.35 0.00 -1.55 0.00 0.00 70.33 68.93 1j3s n THR 78 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1j3s n LYS 79 N 1.15 1.94 -4.07 1.09 4.76 -1.26 -4.79 118.16 116.98 1j3s n LYS 79 Ca 0.01 -1.38 -0.33 0.00 -2.87 0.00 0.00 58.31 53.73 1j3s n LYS 79 Cb 0.56 -1.47 -0.15 0.00 -1.84 0.00 0.00 35.03 32.13 1j3s n LYS 79 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1j3s s MET 80 N -1.95 3.03 -0.40 1.97 0.23 -1.26 -5.00 119.30 115.93 1j3s s MET 80 Ca 0.34 -0.82 -0.04 0.00 -1.03 0.00 0.00 55.69 54.14 1j3s s MET 80 Cb 0.20 -2.70 0.04 0.00 -1.53 0.00 0.00 34.83 30.85 1j3s s MET 80 CO 0.32 -0.23 2.81 -0.89 -2.03 0.00 0.00 175.02 174.99 1j3s n ILE 81 N 4.65 3.25 -1.45 3.16 2.08 -1.26 -4.82 119.36 124.97 1j3s n ILE 81 Ca -0.20 -2.74 -0.35 0.00 0.56 0.00 0.00 62.75 60.01 1j3s n ILE 81 Cb 0.50 -1.62 0.10 0.00 -0.75 0.00 0.00 39.64 37.87 1j3s n ILE 81 CO 0.00 0.00 0.00 0.33 0.56 0.00 0.00 176.55 177.44 1j3s n PHE 82 N 1.00 1.66 1.79 1.39 7.35 -1.26 -4.85 117.46 124.53 1j3s n PHE 82 Ca 0.47 0.41 0.01 0.00 -0.76 0.00 0.00 57.45 57.58 1j3s n PHE 82 Cb 0.59 -2.20 0.03 0.00 0.35 0.00 0.00 39.48 38.25 1j3s n PHE 82 CO 0.00 0.00 0.00 1.55 -0.76 0.00 0.00 176.76 177.55 1j3s n VAL 83 N -2.54 0.09 -1.20 -2.13 3.14 -1.26 -4.87 118.33 109.55 1j3s n VAL 83 Ca 0.15 -0.09 0.14 0.00 -2.96 0.00 0.00 64.34 61.58 1j3s n VAL 83 Cb 0.49 0.04 -0.05 0.00 -1.06 0.00 0.00 33.84 33.26 1j3s n VAL 83 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1j3s n GLY 84 N 0.60 -1.96 3.40 7.55 0.00 -1.26 -4.90 105.19 108.62 1j3s n GLY 84 Ca 0.02 -0.78 -0.27 0.00 0.00 0.00 0.00 46.02 45.00 1j3s n GLY 84 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1j3s s ILE 85 N -3.32 2.26 -0.01 -0.61 1.09 -1.23 -5.03 121.20 114.36 1j3s s ILE 85 Ca 0.00 -1.96 0.02 0.00 -1.10 0.00 0.00 60.65 57.61 1j3s s ILE 85 Cb 0.00 -2.06 0.03 0.00 -1.06 0.00 0.00 42.46 39.37 1j3s s ILE 85 CO 0.00 -0.10 0.81 0.29 -0.10 0.00 0.00 174.94 175.84 1j3s n LYS 86 N 0.41 1.33 -5.05 2.79 5.02 -1.26 -4.78 118.16 116.63 1j3s n LYS 86 Ca -0.14 -1.14 -0.32 0.00 -2.02 0.00 0.00 58.31 54.69 1j3s n LYS 86 Cb 0.55 -0.79 -0.16 0.00 -0.02 0.00 0.00 35.03 34.62 1j3s n LYS 86 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1j3s s LYS 87 N -0.66 3.03 0.35 1.97 -2.85 -1.26 -5.00 119.74 115.31 1j3s s LYS 87 Ca 0.03 -0.80 0.08 0.00 -1.00 0.00 0.00 55.97 54.28 1j3s s LYS 87 Cb 0.02 -2.40 0.63 0.00 -2.06 0.00 0.00 37.83 34.03 1j3s s LYS 87 CO 0.00 0.27 1.82 0.87 0.10 0.00 0.00 175.35 178.41 1j3s h LYS 88 N 6.47 0.26 0.12 1.78 1.57 -2.00 -2.90 116.57 121.88 1j3s h LYS 88 Ca -0.26 -0.08 0.01 0.00 -1.87 0.00 0.00 60.65 58.45 1j3s h LYS 88 Cb 1.21 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 33.48 1j3s h LYS 88 CO 0.50 0.49 -0.15 1.49 -0.57 0.00 0.00 179.45 181.21 1j3s h GLU 89 N 0.24 -0.30 -0.94 3.15 4.22 -2.01 -2.44 114.58 116.51 1j3s h GLU 89 Ca 0.04 0.02 0.01 0.00 0.08 0.00 0.00 59.36 59.51 1j3s h GLU 89 Cb 0.55 0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.82 1j3s h GLU 89 CO 0.04 -0.20 0.62 1.49 -2.18 0.00 0.00 179.01 178.78 1j3s h GLU 90 N -0.31 1.24 -0.99 1.92 4.81 -1.97 -1.95 114.58 117.33 1j3s h GLU 90 Ca 0.01 -0.07 0.19 0.00 -0.13 0.00 0.00 59.36 59.35 1j3s h GLU 90 Cb 0.31 -0.28 -0.10 0.00 0.63 0.00 0.00 28.75 29.32 1j3s h GLU 90 CO -0.06 0.82 0.61 -0.09 -0.73 0.00 0.00 179.01 179.56 1j3s h ARG 91 N 1.27 0.71 -0.31 1.92 1.12 -1.24 0.67 114.38 118.52 1j3s h ARG 91 Ca 0.34 -0.04 -0.16 0.00 -1.11 0.00 0.00 59.98 59.01 1j3s h ARG 91 Cb -0.15 -0.16 -0.01 0.00 -0.01 0.00 0.00 29.97 29.65 1j3s h ARG 91 CO -0.08 0.47 -0.45 0.00 -3.11 0.00 0.00 179.97 176.80 1j3s h ALA 92 N 1.63 0.62 0.00 2.80 0.00 -1.06 -2.89 119.26 120.35 1j3s h ALA 92 Ca 0.55 -0.48 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 1j3s h ALA 92 Cb 0.91 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1j3s h ALA 92 CO -0.33 0.68 -0.29 0.22 0.00 0.00 0.00 179.25 179.53 1j3s h ASP 93 N 0.64 0.00 0.25 0.00 1.82 -0.68 -0.30 116.42 118.16 1j3s h ASP 93 Ca 0.04 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.67 1j3s h ASP 93 Cb 1.03 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.04 1j3s h ASP 93 CO 0.10 0.29 -0.12 -0.07 -1.61 0.00 0.00 179.24 177.82 1j3s h LEU 94 N 0.00 -0.29 -1.85 2.28 3.38 -1.08 -2.76 115.31 114.99 1j3s h LEU 94 Ca -0.00 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 1j3s h LEU 94 Cb 0.54 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.36 1j3s h LEU 94 CO 0.04 0.07 -0.03 0.40 0.09 0.00 0.00 178.44 179.01 1j3s h ILE 95 N -0.89 1.05 -0.10 1.22 1.08 -1.56 -2.58 117.51 115.73 1j3s h ILE 95 Ca -0.03 -0.20 -0.00 0.00 -0.39 0.00 0.00 64.86 64.23 1j3s h ILE 95 Cb 0.26 1.05 -0.00 0.00 -3.07 0.00 0.00 36.82 35.05 1j3s h ILE 95 CO 0.06 0.06 0.05 0.00 -0.69 0.00 0.00 178.15 177.62 1j3s h ALA 96 N 1.92 0.13 -0.20 1.87 0.00 -1.11 -0.90 119.26 120.97 1j3s h ALA 96 Ca 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1j3s h ALA 96 Cb 0.09 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1j3s h ALA 96 CO 0.00 -0.31 0.07 -0.92 0.00 0.00 0.00 179.25 178.10 1j3s h TYR 97 N 0.03 0.31 0.00 0.00 3.20 -1.16 -2.47 116.97 116.88 1j3s h TYR 97 Ca 0.03 -0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.85 1j3s h TYR 97 Cb 0.13 -0.09 -0.00 0.00 1.54 0.00 0.00 36.73 38.30 1j3s h TYR 97 CO -0.03 0.37 -0.15 -0.07 -1.64 0.00 0.00 178.16 176.64 1j3s h LEU 98 N 0.16 0.00 -0.86 2.82 -0.00 -1.44 0.68 115.31 116.67 1j3s h LEU 98 Ca 0.07 0.00 -0.09 0.00 -0.00 0.00 0.00 57.88 57.86 1j3s h LEU 98 Cb 0.20 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.84 1j3s h LEU 98 CO -0.00 0.15 -0.11 0.50 -0.00 0.00 0.00 178.44 178.98 1j3s h LYS 99 N 0.00 0.74 0.00 1.13 3.64 -0.72 -1.67 116.57 119.69 1j3s h LYS 99 Ca -0.00 -0.24 0.00 0.00 -1.27 0.00 0.00 60.65 59.14 1j3s h LYS 99 Cb 0.28 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1j3s h LYS 99 CO 0.02 0.82 -0.39 0.87 -2.27 0.00 0.00 179.45 178.49 1j3s h LYS 100 N 0.67 0.00 0.10 1.90 1.57 -0.93 0.92 116.57 120.80 1j3s h LYS 100 Ca 0.12 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.62 1j3s h LYS 100 Cb 0.57 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.90 1j3s h LYS 100 CO 0.04 0.00 -1.18 0.00 -0.57 0.00 0.00 179.45 177.73 1j3s h ALA 101 N 2.15 0.10 0.00 3.86 0.00 -0.40 -3.38 119.26 121.58 1j3s h ALA 101 Ca 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 54.91 54.13 1j3s h ALA 101 Cb 0.92 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.78 1j3s h ALA 101 CO 0.00 0.78 -0.36 -2.37 0.00 0.00 0.00 179.25 177.30 1j3s n THR 102 N -3.73 0.00 0.20 0.00 5.66 -0.67 -4.76 114.28 110.98 1j3s n THR 102 Ca -0.11 0.00 0.06 0.00 -3.05 0.00 0.00 64.05 60.95 1j3s n THR 102 Cb 0.96 -0.42 0.28 0.00 -1.55 0.00 0.00 70.33 69.60 1j3s n THR 102 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 175.07 168.82 1j3s n ASN 103 N -2.15 0.23 -0.32 1.09 2.85 -0.15 -5.04 115.26 111.77 1j3s n ASN 103 Ca 0.00 0.59 0.04 0.00 -0.11 0.00 0.00 54.58 55.10 1j3s n ASN 103 Cb 0.18 -0.63 0.03 0.00 1.24 0.00 0.00 39.78 40.61 1j3s n ASN 103 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36